From: Berk Hess <hess@kth.se>
Date: Fri, 17 Oct 2014 13:33:46 +0000 (+0200)
Subject: Fix DD bonded interaction range print
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=b9e2e8419153977c59f78de90a3feebd80befa37;p=alexxy%2Fgromacs.git

Fix DD bonded interaction range print

A recent fix caused the DD setup printing of the maximum bonded
distance to instead print the max of the bonded and the list buffer
to the log file. This was a printing issue only.
Refs #1607.

Change-Id: I685e2e5e07f2f1a0a39c5eef4264a77ddfcecb31
---

diff --git a/src/gromacs/mdlib/domdec.c b/src/gromacs/mdlib/domdec.c
index 6cc6b73895..307276d49d 100644
--- a/src/gromacs/mdlib/domdec.c
+++ b/src/gromacs/mdlib/domdec.c
@@ -6821,13 +6821,13 @@ gmx_domdec_t *init_domain_decomposition(FILE *fplog, t_commrec *cr,
                 comm->cutoff       = max(comm->cutoff, comm->cutoff_mbody);
             }
         }
-        comm->cellsize_limit = max(comm->cellsize_limit, r_bonded_limit);
         if (fplog)
         {
             fprintf(fplog,
                     "Minimum cell size due to bonded interactions: %.3f nm\n",
-                    comm->cellsize_limit);
+                    r_bonded_limit);
         }
+        comm->cellsize_limit = max(comm->cellsize_limit, r_bonded_limit);
     }
 
     if (dd->bInterCGcons && rconstr <= 0)